2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid

C14H20BrNO2 — CID 117499853

IUPAC2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid
SMILESCCC(CC)c1ccc(CC(N)C(=O)O)cc1Br
InChIInChI=1S/C14H20BrNO2/c1-3-10(4-2)11-6-5-9(7-12(11)15)8-13(16)14(17)18/h5-7,10,13H,3-4,8,16H2,1-2H3,(H,17,18)
InChIKeyZUFKPUUWSOGVAR-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.31
Rot. Bonds6

About 2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid

2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid (PubChem CID 117499853) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid
PubChem CID117499853
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid
SMILESCCC(CC)c1ccc(CC(N)C(=O)O)cc1Br
InChIInChI=1S/C14H20BrNO2/c1-3-10(4-2)11-6-5-9(7-12(11)15)8-13(16)14(17)18/h5-7,10,13H,3-4,8,16H2,1-2H3,(H,17,18)
InChIKeyZUFKPUUWSOGVAR-UHFFFAOYSA-N
XLogP3.31
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
CID 145152380
(2S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid
CID 55297813
2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid
CID 117464879
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
(3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one
CID 90194120
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid (CID 117499853) is 2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid is CCC(CC)c1ccc(CC(N)C(=O)O)cc1Br.
What is the InChIKey of 2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid?
The InChIKey is ZUFKPUUWSOGVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-3-10(4-2)11-6-5-9(7-12(11)15)8-13(16)14(17)18/h5-7,10,13H,3-4,8,16H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid?
2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid has a molecular weight of 314.22 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid is sourced from PubChem (CID 117499853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).